N-[(1E,3E,5Z)-6-(4-naphthalen-2-ylphenyl)-4-[4-[9-[(1Z,3Z)-penta-1,3-dienyl]phenanthren-4-yl]phenyl]hexa-1,3,5-trienyl]-4-phenylaniline

C59H45N — CID 153357579

IUPACN-[(1E,3E,5Z)-6-(4-naphthalen-2-ylphenyl)-4-[4-[9-[(1Z,3Z)-penta-1,3-dienyl]phenanthren-4-yl]phenyl]hexa-1,3,5-trienyl]-4-phenylaniline
SMILESC/C=C\C=C/c1cc2cccc(-c3ccc(C(/C=C\c4ccc(-c5ccc6ccccc6c5)cc4)=C/C=C/Nc4ccc(-c5ccccc5)cc4)cc3)c2c2ccccc12
InChIInChI=1S/C59H45N/c1-2-3-5-18-53-42-54-19-12-23-57(59(54)58-22-11-10-21-56(53)58)50-33-30-47(31-34-50)45(20-13-40-60-55-38-36-48(37-39-55)44-14-6-4-7-15-44)27-24-43-25-28-49(29-26-43)52-35-32-46-16-8-9-17-51(46)41-52/h2-42,60H,1H3/b3-2-,18-5-,27-24-,40-13+,45-20+
InChIKeyPZNWDBFAHRAXMQ-HHJCXRQDSA-N
MW768.02 g/mol
LogP16.46
Rot. Bonds11

About N-[(1E,3E,5Z)-6-(4-naphthalen-2-ylphenyl)-4-[4-[9-[(1Z,3Z)-penta-1,3-dienyl]phenanthren-4-yl]phenyl]hexa-1,3,5-trienyl]-4-phenylaniline

N-[(1E,3E,5Z)-6-(4-naphthalen-2-ylphenyl)-4-[4-[9-[(1Z,3Z)-penta-1,3-dienyl]phenanthren-4-yl]phenyl]hexa-1,3,5-trienyl]-4-phenylaniline (PubChem CID 153357579) has the molecular formula C59H45N and a molecular weight of 768.02 g/mol. Its IUPAC name is N-[(1E,3E,5Z)-6-(4-naphthalen-2-ylphenyl)-4-[4-[9-[(1Z,3Z)-penta-1,3-dienyl]phenanthren-4-yl]phenyl]hexa-1,3,5-trienyl]-4-phenylaniline.

Molecular Properties

Compound NameN-[(1E,3E,5Z)-6-(4-naphthalen-2-ylphenyl)-4-[4-[9-[(1Z,3Z)-penta-1,3-dienyl]phenanthren-4-yl]phenyl]hexa-1,3,5-trienyl]-4-phenylaniline
PubChem CID153357579
Molecular FormulaC59H45N
Molecular Weight768.02 g/mol
Exact Mass767.36
IUPAC NameN-[(1E,3E,5Z)-6-(4-naphthalen-2-ylphenyl)-4-[4-[9-[(1Z,3Z)-penta-1,3-dienyl]phenanthren-4-yl]phenyl]hexa-1,3,5-trienyl]-4-phenylaniline
SMILESC/C=C\C=C/c1cc2cccc(-c3ccc(C(/C=C\c4ccc(-c5ccc6ccccc6c5)cc4)=C/C=C/Nc4ccc(-c5ccccc5)cc4)cc3)c2c2ccccc12
InChIInChI=1S/C59H45N/c1-2-3-5-18-53-42-54-19-12-23-57(59(54)58-22-11-10-21-56(53)58)50-33-30-47(31-34-50)45(20-13-40-60-55-38-36-48(37-39-55)44-14-6-4-7-15-44)27-24-43-25-28-49(29-26-43)52-35-32-46-16-8-9-17-51(46)41-52/h2-42,60H,1H3/b3-2-,18-5-,27-24-,40-13+,45-20+
InChIKeyPZNWDBFAHRAXMQ-HHJCXRQDSA-N
XLogP16.46
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.02
LogP ≤ 516.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-[(1E,3E,5Z)-4-phenyl-6-(4-spiro[9H-indeno[1,2-a]indene-10,9'-fluorene]-2-ylphenyl)hexa-1,3,5-trienyl]naphthalen-2-amine
CID 145291722
4-phenyl-N-[(1E,3E,5Z)-4-phenyl-6-(2'-phenylspiro[benzo[b]fluorene-11,9'-fluorene]-6-yl)hexa-1,3,5-trienyl]aniline
CID 145144933
N-[(1E,3E,5Z)-6-[4-(9,9-diphenylfluoren-3-yl)phenyl]-4-phenanthren-9-ylhexa-1,3,5-trienyl]-4-phenanthren-9-ylaniline
CID 142614451
4-naphthalen-2-yl-9-(3-naphthalen-2-ylphenyl)phenanthrene
CID 59638749
N-(4-chrysen-4-ylphenyl)-4-naphthalen-2-yl-N-phenylaniline
CID 170136400
3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-[4-(2-phenylnaphthalen-1-yl)phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline
CID 167266008
2-(2-dibenzofuran-1-ylphenyl)-4-[4-[(1Z,3Z)-penta-1,3-dienyl]phenyl]-6-(3-phenylphenyl)-1,3,5-triazine
CID 170223012
(1E,3E,5Z)-1-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-naphthalen-2-yl-4-N-[4-[(1Z,3Z,5E)-6-(naphthalen-2-ylamino)hexa-1,3,5-trienyl]phenyl]-4-N-[(1Z,3E)-1-phenylhexa-1,3,5-trien-3-yl]hexa-1,3,5-triene-1,4-diamine
CID 144596148
2-[(1E,3E)-penta-1,3-dienyl]naphthalene
CID 135079977
1-naphthalen-2-yl-9,10-bis[4-[3-(2-phenylethenyl)phenyl]phenyl]anthracene
CID 123710605
2-[4-[10-[4-[(1E,3E,4Z)-3-ethylidenehexa-1,4-dienyl]phenyl]anthracen-9-yl]phenyl]-9,10-dinaphthalen-2-ylanthracene
CID 143535553
2-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-phenyl-6-[4-[6-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphthalen-1-yl]phenyl]-1,3,5-triazine
CID 121257999

Frequently Asked Questions

What is the IUPAC name of N-[(1E,3E,5Z)-6-(4-naphthalen-2-ylphenyl)-4-[4-[9-[(1Z,3Z)-penta-1,3-dienyl]phenanthren-4-yl]phenyl]hexa-1,3,5-trienyl]-4-phenylaniline?
The IUPAC name of N-[(1E,3E,5Z)-6-(4-naphthalen-2-ylphenyl)-4-[4-[9-[(1Z,3Z)-penta-1,3-dienyl]phenanthren-4-yl]phenyl]hexa-1,3,5-trienyl]-4-phenylaniline (CID 153357579) is N-[(1E,3E,5Z)-6-(4-naphthalen-2-ylphenyl)-4-[4-[9-[(1Z,3Z)-penta-1,3-dienyl]phenanthren-4-yl]phenyl]hexa-1,3,5-trienyl]-4-phenylaniline.
What is the SMILES notation for N-[(1E,3E,5Z)-6-(4-naphthalen-2-ylphenyl)-4-[4-[9-[(1Z,3Z)-penta-1,3-dienyl]phenanthren-4-yl]phenyl]hexa-1,3,5-trienyl]-4-phenylaniline?
The canonical SMILES for N-[(1E,3E,5Z)-6-(4-naphthalen-2-ylphenyl)-4-[4-[9-[(1Z,3Z)-penta-1,3-dienyl]phenanthren-4-yl]phenyl]hexa-1,3,5-trienyl]-4-phenylaniline is C/C=C\C=C/c1cc2cccc(-c3ccc(C(/C=C\c4ccc(-c5ccc6ccccc6c5)cc4)=C/C=C/Nc4ccc(-c5ccccc5)cc4)cc3)c2c2ccccc12.
What is the InChIKey of N-[(1E,3E,5Z)-6-(4-naphthalen-2-ylphenyl)-4-[4-[9-[(1Z,3Z)-penta-1,3-dienyl]phenanthren-4-yl]phenyl]hexa-1,3,5-trienyl]-4-phenylaniline?
The InChIKey is PZNWDBFAHRAXMQ-HHJCXRQDSA-N. The full InChI is InChI=1S/C59H45N/c1-2-3-5-18-53-42-54-19-12-23-57(59(54)58-22-11-10-21-56(53)58)50-33-30-47(31-34-50)45(20-13-40-60-55-38-36-48(37-39-55)44-14-6-4-7-15-44)27-24-43-25-28-49(29-26-43)52-35-32-46-16-8-9-17-51(46)41-52/h2-42,60H,1H3/b3-2-,18-5-,27-24-,40-13+,45-20+.
What are the key properties of N-[(1E,3E,5Z)-6-(4-naphthalen-2-ylphenyl)-4-[4-[9-[(1Z,3Z)-penta-1,3-dienyl]phenanthren-4-yl]phenyl]hexa-1,3,5-trienyl]-4-phenylaniline?
N-[(1E,3E,5Z)-6-(4-naphthalen-2-ylphenyl)-4-[4-[9-[(1Z,3Z)-penta-1,3-dienyl]phenanthren-4-yl]phenyl]hexa-1,3,5-trienyl]-4-phenylaniline has a molecular weight of 768.02 g/mol, XLogP of 16.46, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E,3E,5Z)-6-(4-naphthalen-2-ylphenyl)-4-[4-[9-[(1Z,3Z)-penta-1,3-dienyl]phenanthren-4-yl]phenyl]hexa-1,3,5-trienyl]-4-phenylaniline is sourced from PubChem (CID 153357579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).